(E)-4-(2-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)vinyl)-2-oxo-2H-chromene-3-carbonitrile | SBID = 2410 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2: 117.16
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 7.16
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C40H41N5O2
M / g/mol: 623.78584
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: (E)-4-(2-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)vinyl)-2-oxo-2H-chromene-3-carbonitrile
  • Preferred Abbreviation: Pyrrole chromene carbonitrile
  • IUPAC Name:
  • CAS:
  • CID: -1011
  • InChiKey: UXTLCPRRXGSNPU-UHFFFAOYSA-N
  • InChi: InChI=1S/C40H41N5O2/c1-37(2)28-15-16-29(42-28)38(3,4)31-19-20-33(44-31)40(7,8)35-23(21-34(45-35)39(5,6)32-18-17-30(37)43-32)13-14-24-25-11-9-10-12-27(25)47-36(46)26(24)22-41/h9-21,42-45H,1-8H3
  • CanoSmiles: N#Cc1c(=O)oc2c(c1/C=C/c1cc3[nH]c1C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc(C(c4[nH]c(C3(C)C)cc4)(C)C)[nH]1)cccc2
  • IsoSmiles: O=C1C(C#N)=C(/C=C/C2=C3NC(C(C)(C)C4=CC=C(C(C)(C)C5=CC=C(C(C)(C)C6=CC=C(C3(C)C)N6)N5)N4)=C2)C7=C(O1)C=CC=C7